A split operator approach to reactive transport with the forward particle tracking Eulerian Lagrangian localized adjoint method

A forward particle tracking Eulerian Lagrangian localized adjoint method (ELLAM) is applied to the multicomponent reactive transport problem using a split operator approach. Two split operator algorithms are compared, the Strang algorithm and the sequential non-iterative algorithm (SNIA). The reaction equations are integrated using a coupled predictor corrector algorithm with adaptive time stepping.

Reaction time steps are adjusted at the inflow boundary to reflect the actual time of transport inside the solution domain. Results show that split operator ELLAM formulations are competitive with direct or fully coupled ELLAM solutions for reactive transport problems. The SNIA algorithm is more accurate than the Strang splitting algorithm when large time steps are used.

The reaction algorithm employed dominates computational effort in runs with large time step sizes. To illustrate the use of the method in practical problems, the model is fitted to aerobic aniline degradation data from laboratory scale column experiments. Model inversion is achieved using non-linear regression with a shuffled complex evolution optimization algorithm and parameter uncertainty is assessed using a Bayesian uncertainty analysis procedure.